General Information of the Compound
| Compound ID |
CP0880508
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| Compound Name |
(3S,6S,9S,12S)-6-((1H-indol-3-yl)methyl)-1-((3R,6S,9S,12S,15S,18S)-9-((1H-indol-3-yl)methyl)-18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-((R)-1-hydroxyethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosan-3-yl)-12-((S)-4-amino-1-(2-amino-2-oxoethylamino)-1,4-dioxobutan-2-ylcarbamoyl)-3-(4-(2-aminoethoxy)benzyl)-9-(3-aminopropyl)-9-methyl-1,4,7,10-tetraoxo-2,5,8,11-tetraazapentadecan-15-oic acid
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| Structure |
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| Formula |
C73H100N20O20S
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| Molecular Weight |
1609.79
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| Canonical SMILES |
CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@](C)(CCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
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| InChI |
InChI=1S/C73H100N20O20S/c1-37(94)61-71(111)89-52(30-40-33-80-45-11-6-4-9-43(40)45)68(108)85-47(17-20-56(76)96)63(103)90-55(36-114-28-23-50(83-38(2)95)65(105)84-48(66(106)92-61)18-21-57(77)97)69(109)86-51(29-39-13-15-42(16-14-39)113-27-26-75)67(107)87-53(31-41-34-81-46-12-7-5-10-44(41)46)70(110)93-73(3,24-8-25-74)72(112)91-49(19-22-60(100)101)64(104)88-54(32-58(78)98)62(102)82-35-59(79)99/h4-7,9-16,33-34,37,47-55,61,80-81,94H,8,17-32,35-36,74-75H2,1-3H3,(H2,76,96)(H2,77,97)(H2,78,98)(H2,79,99)(H,82,102)(H,83,95)(H,84,105)(H,85,108)(H,86,109)(H,87,107)(H,88,104)(H,89,111)(H,90,103)(H,91,112)(H,92,106)(H,93,110)(H,100,101)/t37-,47+,48+,49+,50+,51+,52+,53+,54+,55+,61+,73+/m1/s1
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| InChIKey |
FAMSUAZPMDSWQQ-IBNYQJFYSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound